Table 1.
X-ray data and refinement statistics for AbThiL.
| Crystal parameters | Iodide | AMPPNP, orthorhombic | AMPPNP-TMP, orthorhombic | ADP-TPP, orthorhombic | ADP-TPP monoclinic |
|---|---|---|---|---|---|
| Space group | P21212 | P21212 | P21212 | P21212 | P21 |
| Cell dimensionsa = b = c (Å),α = β = χ (°) | 86.95, 93.60, 72.49, 90, 90, 90 | 87.14, 93.76, 72.49, 90, 90, 90 | 86.96, 93.29, 73.48 90, 90, 90 | 87.15, 93.92, 73.70 90, 90, 90 | 50.75, 117.12, 55.89 90, 108,57, 90 |
| Data set | |||||
| X-ray Source | Rigaku FRE+ | Rigaku FRE+ | APS 21-ID-F | Rigaku FRE+ | Rigaku FRE+ |
| Wavelength (Å) | 1.5418 | 1.5418 | 0.97872 | 1.5418 | 1.5418 |
| Resolution (Å) | 50-2.0 (2.05-2.00) | 50-1.75 (1.80-1.75) | 50-1.70 (1.74-1.70) | 50-1.90 (1.95-1.90) | 50-1.55 (1.59-1.55) |
| Rmerge | 0.062 (0.266) | 0.051 (0.577) | 0.053 (0.587) | 0.047 (0.524) | 0.062 (0.376) |
| I/sigma (I) | 44.2 (10.0) | 33.7 (3.9) | 22.6 (3.4) | 25.5 (2.7) | 24.5 (3.6) |
| CC (1/2) | 100.0 (98.2) | 99 | 99.9 (87.1) | 99.9 (78.4) | 99.9 (88.2) |
| Completeness | 99.4% (100%) | 99.8% (99.9%) | 99.5% (99.2%) | 99.6% (97.5) | 99.5% (94.8%) |
| # reflections overall | 1,616,237 (64,146)) | 860,511 (36,501) | 407,322 (29,982) | 254,507 (10,998) | 991,836 (6,382) |
| # reflections, unique | 76,802 (5,726) | 60,460 (4,402) | 66,088 (4,824) | 48,359 (3,421) | 89,068 (6,266) |
| Multiplicity | 21.0 (11.2) | 13.3 (8.3) | 6.1 (6.2) | 5.3 (3.2) | 11.1 (4.2) |
| SigAno | 1.72 (0.90) | 0.89 (0.74) | n/a | n/a | 1.02 (0.75) |
| Phasing statistics | |||||
| FOM (PHASER) | 0.39 | — | — | — | — |
| FOM (PARROT) | 0.74 | — | — | — | — |
| Refinement statistics | |||||
| Rwork | — | 0.1589 | 0.1495 | 0.1641 | 0.1419 |
| Rfree | — | 0.1936 | 0.1769 | 0.2124 | 0.1674 |
| RMSD bond lengths (Å) | — | 0.006 | 0.006 | 0.007 | 0.006 |
| RMSD bond angles (°) | — | 1.02 | 0.837 | 0.874 | 1.09 |
| Ramachandran: | — | ||||
| preferred (%) | — | 98.0% | 97.4% | 97.2% | 97.8% |
| allowed (%) | — | 2.0% | 2.6% | 2.6% | 2.2% |
| disallowed | — | 0.0% | 0.0% | 0.2% | 0.0% |
| Molprobity clash score | — | 1.78 | 2.21 | 2.787 | 2.25 |
| Molprobity score | — | 0.94 | 1.11 | 1.33 | 1.05 |
| PDB code | — | 5CC8 | 5DD7 | 6MFM | 5CM7 |